5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(3-methylpiperidin-1-yl)benzoic acid

C16H20N4O2S — CID 169361131

IUPAC5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(3-methylpiperidin-1-yl)benzoic acid
SMILESCS/C(=N\c1ccc(N2CCCC(C)C2)c(C(=O)O)c1)NC#N
InChIInChI=1S/C16H20N4O2S/c1-11-4-3-7-20(9-11)14-6-5-12(8-13(14)15(21)22)19-16(23-2)18-10-17/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,18,19)(H,21,22)
InChIKeyYQXBHOKMPCEWBG-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.04
Rot. Bonds3

About 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(3-methylpiperidin-1-yl)benzoic acid

5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(3-methylpiperidin-1-yl)benzoic acid (PubChem CID 169361131) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(3-methylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(3-methylpiperidin-1-yl)benzoic acid
PubChem CID169361131
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(3-methylpiperidin-1-yl)benzoic acid
SMILESCS/C(=N\c1ccc(N2CCCC(C)C2)c(C(=O)O)c1)NC#N
InChIInChI=1S/C16H20N4O2S/c1-11-4-3-7-20(9-11)14-6-5-12(8-13(14)15(21)22)19-16(23-2)18-10-17/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,18,19)(H,21,22)
InChIKeyYQXBHOKMPCEWBG-UHFFFAOYSA-N
XLogP3.04
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid
CID 169360668
methyl N-cyano-N'-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]carbamimidothioate
CID 169363183
5-azido-2-(3-methylpiperidin-1-yl)benzoic acid
CID 169324978
4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid
CID 169361009
2-(3-methylpiperidin-1-yl)-5-(propanoylamino)benzoic acid
CID 50807477
methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate
CID 169361652
5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083660
methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate
CID 169364058
1-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 169361129
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083649
5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 94083663
5-[(2-methylbenzoyl)amino]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 50807443

Frequently Asked Questions

What is the IUPAC name of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(3-methylpiperidin-1-yl)benzoic acid?
The IUPAC name of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(3-methylpiperidin-1-yl)benzoic acid (CID 169361131) is 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(3-methylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(3-methylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(3-methylpiperidin-1-yl)benzoic acid is CS/C(=N\c1ccc(N2CCCC(C)C2)c(C(=O)O)c1)NC#N.
What is the InChIKey of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(3-methylpiperidin-1-yl)benzoic acid?
The InChIKey is YQXBHOKMPCEWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-11-4-3-7-20(9-11)14-6-5-12(8-13(14)15(21)22)19-16(23-2)18-10-17/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,18,19)(H,21,22).
What are the key properties of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(3-methylpiperidin-1-yl)benzoic acid?
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(3-methylpiperidin-1-yl)benzoic acid has a molecular weight of 332.43 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(3-methylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 169361131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).